CaYb4FeC8

High-Entropy Materials HEA

MP-ID: mp-3248673 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

CaYb4FeC8

MP-ID

mp-3248673

Elements

Sites

Density

7.1988

g/cm³

Volume

203.95

Å³

Cell a

6.7457

Cell b

6.7457

Cell c

6.7457

α Angle

131.35

β Angle

111.55

γ Angle

88.40

Space Group

I222

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.84	5.9701	19.4	(0,1,-1)
14.84	5.9700	19.4	(1,0,0)
18.35	4.8361	1.7	(1,1,-1)
19.80	4.4837	1.4	(0,0,1)
19.80	4.4837	1.4	(1,-1,0)
23.45	3.7940	7.1	(1,-1,1)
27.12	3.2880	50.0	(1,1,-2)
27.12	3.2880	100.0	(2,0,-1)
27.12	3.2880	50.0	(1,1,0)
29.93	2.9850	3.7	(0,2,-2)
29.93	2.9850	3.7	(2,0,0)
29.98	2.9810	50.5	(0,1,-2)
29.98	2.9810	50.5	(1,0,1)
29.98	2.9810	50.5	(1,-2,1)
29.98	2.9810	50.5	(2,-1,0)
30.12	2.9673	47.4	(1,2,-2)
30.12	2.9673	47.4	(2,1,-1)
32.21	2.7789	65.0	(1,-1,-1)
35.64	2.5193	15.7	(1,0,-2)
35.64	2.5193	15.7	(0,1,1)
35.64	2.5193	15.7	(2,-1,-1)
35.64	2.5193	15.7	(1,-2,0)
36.73	2.4470	25.7	(1,-2,2)
36.73	2.4470	25.7	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.17241

eV/atom

Energy/atom

-17.82577

eV/atom

Energy above Hull

0.1508

eV/atom

Uncorrected Energy

-17.8258

eV/atom

Volume/atom

14.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.0811

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6907

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.957

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248673

Reference Citation

The crystal structure and related material properties of CaYb4FeC8 were obtained from the Materials Project database (MP-ID: mp-3248673, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CaYb4FeC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74570334
_cell_length_b   6.74570872
_cell_length_c   6.74571994
_cell_angle_alpha   131.34551014
_cell_angle_beta   111.55231625
_cell_angle_gamma   88.39846683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYb4FeC8
_chemical_formula_sum   'Ca1 Yb4 Fe1 C8'
_cell_volume   203.94938435
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.00000256  0.25000232  0.25000131  1.0
  Yb  Yb1  1  0.20649257  0.34546912  0.84536936  1.0
  Yb  Yb2  1  0.79351054  0.63887937  0.13897697  1.0
  Yb  Yb3  1  0.50010019  0.86112547  0.65463188  1.0
  Yb  Yb4  1  0.49989936  0.15453136  0.36102446  1.0
  Fe  Fe5  1  0.00000057  0.75000318  0.75000313  1.0
  C  C6  1  0.80334326  0.14365587  0.69695428  1.0
  C  C7  1  0.19665477  0.89361336  0.34031337  1.0
  C  C8  1  0.44670103  0.60638698  0.80304049  1.0
  C  C9  1  0.55329992  0.35633757  0.15968582  1.0
  C  C10  1  0.90609574  0.99542129  0.73217382  1.0
  C  C11  1  0.09390215  0.82607313  0.08932297  1.0
  C  C12  1  0.26324649  0.67392233  0.76782594  1.0
  C  C13  1  0.73675084  0.50457865  0.41067618  1.0

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